Vibrational Frequencies calculated at PBEPBE/aug-cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3769 |
3746 |
67.99 |
|
|
|
2 |
A' |
3682 |
3659 |
6.94 |
|
|
|
3 |
A' |
3522 |
3500 |
393.36 |
|
|
|
4 |
A' |
1602 |
1592 |
25.51 |
|
|
|
5 |
A' |
1582 |
1572 |
80.76 |
|
|
|
6 |
A' |
383 |
381 |
36.06 |
|
|
|
7 |
A' |
196 |
195 |
181.67 |
|
|
|
8 |
A' |
165 |
164 |
95.82 |
|
|
|
9 |
A" |
3791 |
3768 |
68.93 |
|
|
|
10 |
A" |
655 |
651 |
72.84 |
|
|
|
11 |
A" |
165 |
164 |
0.34 |
|
|
|
12 |
A" |
131 |
130 |
161.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9820.7 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 9760.8 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.144 |
|
|
|
2 |
O |
-0.226 |
|
|
|
3 |
O |
-0.262 |
|
|
|
4 |
H |
0.079 |
|
|
|
5 |
H |
0.133 |
|
|
|
6 |
H |
0.133 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.185 |
-2.452 |
0.000 |
2.459 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.134 |
6.102 |
0.000 |
y |
6.102 |
-13.403 |
0.000 |
z |
0.000 |
0.000 |
-12.486 |
|
Traceless |
| x | y | z |
x |
0.810 |
6.102 |
0.000 |
y |
6.102 |
-1.093 |
0.000 |
z |
0.000 |
0.000 |
0.283 |
|
Polar |
3z2-r2 | 0.565 |
x2-y2 | 1.268 |
xy | 6.102 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.882 |
0.175 |
0.000 |
y |
0.175 |
3.532 |
0.000 |
z |
0.000 |
0.000 |
2.939 |
<r2> (average value of r
2) Å
2
<r2> |
53.037 |
(<r2>)1/2 |
7.283 |